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Dye-sensitization of the TiO2 rutile (110) surface by perylene dyes: Quantum-chemical periodic B3LYP computations

Nilsing, Mattias; Persson, Petter LU ; Lunell, Sten and Ojamaee, Lars (2007) In Journal of Physical Chemistry C 111(32). p.12116-12123
Abstract
The adsorption of perylene derivatives on the rutile TiO2(110) surface was studied by quantum-chemical periodic calculations employing the hybrid HF-DFT functional B3LYP. The perylene molecule, which is a possible constituent of dyes in dye-sensitized solar cells, was functionalized by attachment of phosphonic acid or carboxylic acid groups to permit anchoring to the metal oxide surface. The anchor groups were bound to the molecule directly or via different spacer groups, namely --CH2-, -CH2-CH2-, and -CH = CH-. The effects of the anchor and spacer groups on the adsorption geometry and energy, on the electronic structure of the dye-TiO2 interface, and on the electron transfer rates were investigated. The phosphonic acid anchor group was... (More)
The adsorption of perylene derivatives on the rutile TiO2(110) surface was studied by quantum-chemical periodic calculations employing the hybrid HF-DFT functional B3LYP. The perylene molecule, which is a possible constituent of dyes in dye-sensitized solar cells, was functionalized by attachment of phosphonic acid or carboxylic acid groups to permit anchoring to the metal oxide surface. The anchor groups were bound to the molecule directly or via different spacer groups, namely --CH2-, -CH2-CH2-, and -CH = CH-. The effects of the anchor and spacer groups on the adsorption geometry and energy, on the electronic structure of the dye-TiO2 interface, and on the electron transfer rates were investigated. The phosphonic acid anchor group was found to bind the perylene derivatives much more strongly to the surface than the carboxylic acid anchor group. The spacer groups were capable of significantly altering electron transfer rates across the dye-metal oxide interface, where the unsaturated groups permitted injection times in the low femtosecond regime. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry C
volume
111
issue
32
pages
12116 - 12123
publisher
The American Chemical Society
external identifiers
  • wos:000248658600054
  • scopus:34548216914
ISSN
1932-7447
DOI
10.1021/jp072253l
language
English
LU publication?
yes
id
4852ebbf-88b0-499e-ba51-27d1f9734b7f (old id 645699)
date added to LUP
2007-12-18 16:09:24
date last changed
2017-11-19 03:27:26
@article{4852ebbf-88b0-499e-ba51-27d1f9734b7f,
  abstract     = {The adsorption of perylene derivatives on the rutile TiO2(110) surface was studied by quantum-chemical periodic calculations employing the hybrid HF-DFT functional B3LYP. The perylene molecule, which is a possible constituent of dyes in dye-sensitized solar cells, was functionalized by attachment of phosphonic acid or carboxylic acid groups to permit anchoring to the metal oxide surface. The anchor groups were bound to the molecule directly or via different spacer groups, namely --CH2-, -CH2-CH2-, and -CH = CH-. The effects of the anchor and spacer groups on the adsorption geometry and energy, on the electronic structure of the dye-TiO2 interface, and on the electron transfer rates were investigated. The phosphonic acid anchor group was found to bind the perylene derivatives much more strongly to the surface than the carboxylic acid anchor group. The spacer groups were capable of significantly altering electron transfer rates across the dye-metal oxide interface, where the unsaturated groups permitted injection times in the low femtosecond regime.},
  author       = {Nilsing, Mattias and Persson, Petter and Lunell, Sten and Ojamaee, Lars},
  issn         = {1932-7447},
  language     = {eng},
  number       = {32},
  pages        = {12116--12123},
  publisher    = {The American Chemical Society},
  series       = {Journal of Physical Chemistry C},
  title        = {Dye-sensitization of the TiO2 rutile (110) surface by perylene dyes: Quantum-chemical periodic B3LYP computations},
  url          = {http://dx.doi.org/10.1021/jp072253l},
  volume       = {111},
  year         = {2007},
}